(4S,4aS,8aS)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 457614
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-21(19-20(15-10-11-15)27-14-23-19)24-13-12-22(26,16-6-2-1-3-7-16)17-8-4-5-9-18(17)24/h1-3,6-7,14-15,17-18,26H,4-5,8-13H2/t17-,18-,22+/m0/s1
• InChIKey: IMJDECMZFBHXAY-NPPFBWRTSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5878756
• LogD (pH = 7.4): 2.5878756
• Log P: 2.5878758
• 摩尔折射率: 101.9948 cm^3
• 极化性: 39.20165 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3